Technological Platform High Performance Computing

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Research Output

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2010

Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials

Leherte, L. & Vercauteren, D., 2010, Handbook of Computational Chemistry Research. Collett, C. T. & Robson, C. D. (eds.). Hauppauge (NY): Nova Science Publishers, Inc., p. 153-191 39 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2008

Interplay of Protein Sequence and Structure: A Concept with Broad Implications in Biology and Molecular Design

Meurice, N., Loftus, J., Lipinski, C., Vercauteren, D., Mousses, S. & Maggiora, G., 2008, Abstracts of Papers of the American Chemical Society . Vol. 236. p. CINF-26

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm

Becue, A., Meurice, N., Leherte, L. & Vercauteren, D., 2008, Models, Mysteries, and Magic of Molecules. Boeyens, J. C. A. & Ogilvie, J. F. (eds.). Guildford: Springer, p. 301-323 23 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2007

Topological Analysis of Proteins as Derived from Medium and High Resolution Electron Density: Applications to Electrostatic Properties

Leherte, L., Guillot, B., Vercauteren, D., Pichon-Pesme, V., Jelsch, C., Lagoutte, A. & Lecomte, C., 2007, The Quantum Theory of Atoms in Molecules - From Solid State to DNA and Drug Design. Matta, C. F. & Boyd, R. J. (eds.). Weinheim, Germany: Wiley-VCH, p. 285-316 32 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2005

Exploration of Structure-Derived Protein Sequence Alignments

Meurice, N., Vercauteren, D. & Maggiora, G., 2005, Abstracts of Papers of the American Chemical Society. Vol. 229. p. COMP-313

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Interpretation Techniques for Promolecular Electron Density Distribution Functions

Leherte, L. & Vercauteren, D., 2005, Abstracts of Papers of the American Chemical Society . Vol. 230. p. COMP-273

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Scaling the Acidic Properties of Aluminosilicate and Aluminophosphate Molecular Sieves - A PDFT StuDy

Elanany, M. & Vercauteren, D., 2005, Abstracts of Papers of the American Chemical Society . Vol. 229. p. COMP-290

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2004

Dynamics of Sorbed Molecules in Zeolites

Auerbach, S., Jousse, F. & Vercauteren, D., 2004, Computer Modelling of Microporous Materials. Catlow, C. R. A. & van Santen, R. A. (eds.). p. 49-108 60 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Similarities between Atomic Properties in Dense and Open Aluminophosphate Sieves

Larin, A., Porcher, F., Aubert, E., Souhassou, M. & Vercauteren, D., 2004, 14th International Zeolite Conference. van Steen, E. W. J., Callanan, M. & Claeys, C. T. (eds.). p. 479-480 2 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Spatial Motifs in Design

Glasgow, J., Epstein, S., Meurice, N., Becue, A. & Vercauteren, D., 2004, Visual and Spatial Reasoning in Design (VR'04): Proceedings of the Third International Conference. Gero, J., Tversky, B. & Knight, T. (eds.). p. 183-196 14 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2002

Multiresolution Analysis of Topological Representations of Structural and Physico-Chemical Properties of Pharmacological Molecules

Biname, J., Leherte, L. & Vercauteren, D., 2002, Abstracts of Papers of the American Chemical Society. Vol. 223. p. CINF-005

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Theoretical Studies of External Donors' Properties Used in Propylene Polymerisation

Hansenne, C., Pattou, D., Standaert, D., Debras, G., Leherte, L. & Vercauteren, D., 2002, Abstracts of Papers of the American Chemical Society . Vol. 223. p. POLY-325

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2001

Comparison of 3-D Physico-Chemical Properties of Ligands for the Thromboxane A2 Receptor Using the Kohonen Self-Organizing Maps Technique

Petit, J., Vercauteren, D., Dogné, J-M. & Durant, F., 2001, Abstracts of Papers of the American Chemical Society. Vol. 221. p. COMP-210

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1998

Concentration Dependence of Butene Diffusion in Silicalite-2

Jousse, F., Auerbach, S. & Vercauteren, D., 1998, Abstracts of Papers of the American Chemical Society . Vol. 215. p. COMP-210

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1997

Elaboration of an Original Genetic Algorithm Approach Dedicated to the Study of Molecular Similarity

Meurice, N., Leherte, L. & Vercauteren, D., 1997, Abstracts of Papers of the American Chemical Society. Vol. 213. p. COMP-393

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1996

Development of a Genetic Algorithm Method Applied to the Study of the Similarity between Ligands for the Benzodiazepine Receptors

Meurice, N., Leherte, L. & Vercauteren, D., 1996, Abstracts of Papers of the American Chemical Society. Vol. 212. p. COMP-210

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Topological Analysis Approach for the Comparison of Structurally Different Molecules - Applications to Benzodiazepine-Related Compounds

Leherte, L., Meurice, N. & Vercauteren, D., 1996, Abstracts of Papers of the American Chemical Society. Vol. 212. p. COMP-185

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1995

Topological Analysis of Protein Electron-Density Maps - Rules for the Recognition of Secondary Structure Patterns

Leherte, L. & Vercauteren, D., 1995, Abstracts of Papers of the American Chemical Society. Vol. 209. p. COMP-166

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1994

Computerized Structural-Analysis of Zeolitic Networks - Conceptualization of a Zeolite Secne through Graphs Comparison

Latour, T., Leherte, L. & Vercauteren, D., 1994, Abstracts of Papers of the American Chemical Society. Vol. 208. p. COMP-101

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1992

Modeling the Physicochemical Properties of Zeolites by Computer-Aided Molecular Graphics

Vercauteren, D. & Derouane, E., 1992, Abstracts of Papers of the American Chemical Society. Vol. 203. p. CATL-008

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter